4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid

C23H19F2NO3 — CID 3467329

IUPAC4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC1CC(=Cc2ccccc2OC(F)F)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C23H19F2NO3/c1-13-10-15(12-14-6-2-5-9-19(14)29-23(24)25)21-17(11-13)20(22(27)28)16-7-3-4-8-18(16)26-21/h2-9,12-13,23H,10-11H2,1H3,(H,27,28)
InChIKeyNDTLFHHKRXDBBG-UHFFFAOYSA-N
MW395.41 g/mol
LogP5.66
Rot. Bonds4

About 4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid

4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid (PubChem CID 3467329) has the molecular formula C23H19F2NO3 and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
PubChem CID3467329
Molecular FormulaC23H19F2NO3
Molecular Weight395.41 g/mol
Exact Mass395.13
IUPAC Name4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILESCC1CC(=Cc2ccccc2OC(F)F)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C23H19F2NO3/c1-13-10-15(12-14-6-2-5-9-19(14)29-23(24)25)21-17(11-13)20(22(27)28)16-7-3-4-8-18(16)26-21/h2-9,12-13,23H,10-11H2,1H3,(H,27,28)
InChIKeyNDTLFHHKRXDBBG-UHFFFAOYSA-N
XLogP5.66
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
The IUPAC name of 4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid (CID 3467329) is 4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid.
What is the SMILES notation for 4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
The canonical SMILES for 4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid is CC1CC(=Cc2ccccc2OC(F)F)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of 4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
The InChIKey is NDTLFHHKRXDBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO3/c1-13-10-15(12-14-6-2-5-9-19(14)29-23(24)25)21-17(11-13)20(22(27)28)16-7-3-4-8-18(16)26-21/h2-9,12-13,23H,10-11H2,1H3,(H,27,28).
What are the key properties of 4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid?
4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid has a molecular weight of 395.41 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethoxy)phenyl]methylidene]-2-methyl-2,3-dihydro-1H-acridine-9-carboxylic acid is sourced from PubChem (CID 3467329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).